4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine

C51H75Br3N18O — CID 158271809

IUPAC4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine
SMILESCN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1.CN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1.CN1CCNCC1.Nc1ncnn2c(C3CCC(=O)CC3)cc(Br)c12
InChIInChI=1S/2C17H25BrN6.C12H13BrN4O.C5H12N2/c2*1-22-6-8-23(9-7-22)13-4-2-12(3-5-13)15-10-14(18)16-17(19)20-11-21-24(15)16;13-9-5-10(7-1-3-8(18)4-2-7)17-11(9)12(14)15-6-16-17;1-7-4-2-6-3-5-7/h2*10-13H,2-9H2,1H3,(H2,19,20,21);5-7H,1-4H2,(H2,14,15,16);6H,2-5H2,1H3
InChIKeyGJCXYOAECXDEMO-UHFFFAOYSA-N
MW1196.00 g/mol
LogP6.52
Rot. Bonds5

About 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine

4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine (PubChem CID 158271809) has the molecular formula C51H75Br3N18O and a molecular weight of 1196.00 g/mol. Its IUPAC name is 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine.

Molecular Properties

Compound Name4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine
PubChem CID158271809
Molecular FormulaC51H75Br3N18O
Molecular Weight1196.00 g/mol
Exact Mass1192.39
IUPAC Name4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine
SMILESCN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1.CN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1.CN1CCNCC1.Nc1ncnn2c(C3CCC(=O)CC3)cc(Br)c12
InChIInChI=1S/2C17H25BrN6.C12H13BrN4O.C5H12N2/c2*1-22-6-8-23(9-7-22)13-4-2-12(3-5-13)15-10-14(18)16-17(19)20-11-21-24(15)16;13-9-5-10(7-1-3-8(18)4-2-7)17-11(9)12(14)15-6-16-17;1-7-4-2-6-3-5-7/h2*10-13H,2-9H2,1H3,(H2,19,20,21);5-7H,1-4H2,(H2,14,15,16);6H,2-5H2,1H3
InChIKeyGJCXYOAECXDEMO-UHFFFAOYSA-N
XLogP6.52
TPSA213.93 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.00
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine with MolForge

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Related Compounds

1,5-Bis[2-(4-bromophenyl)-6-methylimidazo[1,2-b]pyridazin-3-yl]-2,4-di(piperidin-1-yl)pentan-3-one
CID 149739542
5-Bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;7-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine;7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;7-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 160752800
1,3-Bis[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-1,3-dicyclopropylpropan-2-one
CID 162434500

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine?
The IUPAC name of 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine (CID 158271809) is 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine.
What is the SMILES notation for 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine?
The canonical SMILES for 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine is CN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1.CN1CCN(C2CCC(c3cc(Br)c4c(N)ncnn34)CC2)CC1.CN1CCNCC1.Nc1ncnn2c(C3CCC(=O)CC3)cc(Br)c12.
What is the InChIKey of 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine?
The InChIKey is GJCXYOAECXDEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H25BrN6.C12H13BrN4O.C5H12N2/c2*1-22-6-8-23(9-7-22)13-4-2-12(3-5-13)15-10-14(18)16-17(19)20-11-21-24(15)16;13-9-5-10(7-1-3-8(18)4-2-7)17-11(9)12(14)15-6-16-17;1-7-4-2-6-3-5-7/h2*10-13H,2-9H2,1H3,(H2,19,20,21);5-7H,1-4H2,(H2,14,15,16);6H,2-5H2,1H3.
What are the key properties of 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine?
4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine has a molecular weight of 1196.00 g/mol, XLogP of 6.52, 5 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)cyclohexan-1-one;bis(5-bromo-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine);1-methylpiperazine is sourced from PubChem (CID 158271809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).